Compound Detail
CHEMBL4759543
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CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O
Basic Information
| ChEMBL ID | CHEMBL4759543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBDMZGKDLMGOFR-KQSRGDCESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
-1.95
ALogP
9
HBA
5
HBD
153.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| SW1990 CHEMBL1075592 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human Panc-1 cells incubated for 72 hrs by sulphorhodamine ... | 33289552 |
| SW1990 | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human SW1990 incubated for 72 hrs by sulphorh... | 33289552 |
| MCF7 | IC50 | = | 19000.0 | nM | 4.72 | Cytotoxicity against human MCF-7 cells incubated for 72 hrs by MTT assay | 33289552 |
| MDA-MB-231 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by MTT assay | 33289552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33289552 | 10.1021/acs.jmedchem.0c01449 | PANC-1 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | SW1990 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MCF7 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine